Structure of PDB 1nw2 Chain D Binding Site BS01

Receptor Information
>1nw2 Chain D (length=105) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATMTLTDANFQQAIQGDKPVLVDFWAAWCGPCRMMAPVLEEFAEAHADKV
TVAKLNVDENPETTSQFGIMSIPTLILFKGGEPVKQLIGYQPKEQLEAQL
ADVLQ
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1nw2 Chain D Residue 6004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nw2 An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H46 E97
Binding residue
(residue number reindexed from 1)		H46 E97
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0015035 protein-disulfide reductase activity
Biological Process
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nw2, PDBe:1nw2, PDBj:1nw2
PDBsum1nw2
PubMed12837806
UniProtP80579|THIO_ALIAC Thioredoxin (Gene Name=trxA)

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